Magnesium in PDB 5uht: Structure of the Thermotoga Maritima HK853-BEF3-RR468 Complex at pH 5.0

The structure of Structure of the Thermotoga Maritima HK853-BEF3-RR468 Complex at pH 5.0, PDB code: 5uht was solved by Y.Liu, J.Rose, L.Jiang, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.19 / 2.68
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	177.970, 98.380, 72.050, 90.00, 110.54, 90.00
R / Rfree (%)	18.2 / 22.2

The structure of Structure of the Thermotoga Maritima HK853-BEF3-RR468 Complex at pH 5.0 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Magnesium atom in the Structure of the Thermotoga Maritima HK853-BEF3-RR468 Complex at pH 5.0 (pdb code 5uht). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of the Thermotoga Maritima HK853-BEF3-RR468 Complex at pH 5.0, PDB code: 5uht:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of the Thermotoga Maritima HK853-BEF3-RR468 Complex at pH 5.0


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of the Thermotoga Maritima HK853-BEF3-RR468 Complex at pH 5.0 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg204 b:37.4 occ:1.00 O B:HOH305 2.1 32.9 1.0 F1 B:BFD53 2.1 41.2 1.0 OD1 B:ASP10 2.1 66.1 1.0 OD2 B:BFD53 2.3 33.0 1.0 O B:MET55 2.3 41.8 1.0 OD2 B:ASP10 2.4 51.8 1.0 O B:HOH313 2.5 46.6 1.0 CG B:ASP10 2.6 56.3 1.0 CG B:BFD53 3.4 32.1 1.0 BE B:BFD53 3.4 45.0 1.0 C B:MET55 3.5 45.4 1.0 OD1 B:BFD53 3.9 45.3 1.0 CB B:ASP10 4.1 47.6 1.0 OD1 B:ASP9 4.1 53.3 1.0 F2 B:BFD53 4.1 40.0 1.0 F3 B:BFD53 4.2 35.9 1.0 CA B:MET55 4.3 45.2 1.0 CB B:MET55 4.3 42.1 1.0 OD2 B:ASP9 4.4 41.4 1.0 N B:MET56 4.4 46.8 1.0 CG B:MET56 4.5 41.2 1.0 N B:MET55 4.5 45.1 1.0 N B:ASP10 4.5 37.8 1.0 CG B:ASP9 4.6 43.4 1.0 CA B:MET56 4.6 46.1 1.0 CB B:BFD53 4.6 27.1 1.0 O A:HOH628 4.7 52.2 1.0 CA B:ASP10 4.8 43.8 1.0 NZ B:LYS105 4.9 28.0 1.0

Magnesium binding site 2 out of 2 in the Structure of the Thermotoga Maritima HK853-BEF3-RR468 Complex at pH 5.0


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of the Thermotoga Maritima HK853-BEF3-RR468 Complex at pH 5.0 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg202 b:32.6 occ:1.00 O D:HOH305 2.1 40.0 1.0 F1 D:BFD53 2.1 54.6 1.0 OD1 D:ASP10 2.2 57.0 1.0 O D:HOH307 2.3 48.0 1.0 OD2 D:BFD53 2.3 34.9 1.0 O D:MET55 2.3 41.2 1.0 OD2 D:ASP10 2.4 56.3 1.0 CG D:ASP10 2.6 52.8 1.0 CG D:BFD53 3.4 35.7 1.0 BE D:BFD53 3.4 50.9 1.0 C D:MET55 3.5 50.8 1.0 OD1 D:BFD53 3.9 47.9 1.0 F2 D:BFD53 4.1 46.1 1.0 CB D:ASP10 4.1 46.4 1.0 OD1 D:ASP9 4.1 51.4 1.0 CB D:MET55 4.2 42.9 1.0 F3 D:BFD53 4.2 43.5 1.0 CA D:MET55 4.3 44.5 1.0 OD2 D:ASP9 4.4 42.9 1.0 CG D:MET56 4.5 57.6 1.0 N D:MET55 4.5 39.8 1.0 N D:ASP10 4.6 35.4 1.0 N D:MET56 4.6 55.9 1.0 CG D:ASP9 4.6 43.6 1.0 CB D:BFD53 4.6 28.8 1.0 O C:HOH626 4.7 52.0 1.0 CA D:MET56 4.8 53.7 1.0 CA D:ASP10 4.9 44.6 1.0

Y.Liu, J.Rose, S.Huang, Y.Hu, Q.Wu, D.Wang, C.Li, M.Liu, P.Zhou, L.Jiang. A pH-Gated Conformational Switch Regulates the Phosphatase Activity of Bifunctional Hiska-Family Histidine Kinases. Nat Commun V. 8 2104 2017.
ISSN: ESSN 2041-1723
PubMed: 29235472
DOI: 10.1038/S41467-017-02310-9